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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3OHH2O (methanol water dimer)
1A' C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
B3LYP_cp_opt/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.3615 |
0.0000 |
|
-0.1554 |
-0.3264 |
0.0000 |
| O2 |
-0.9635 |
0.2859 |
0.0000 |
|
0.7471 |
-0.6723 |
0.0000 |
| O3 |
1.9438 |
0.7161 |
0.0000 |
|
-2.0629 |
0.1890 |
0.0000 |
| C4 |
-1.3221 |
-1.0834 |
0.0000 |
|
1.6594 |
0.4099 |
0.0000 |
| H5 |
2.2045 |
1.2367 |
0.7652 |
|
-2.5220 |
-0.1689 |
0.7652 |
| H6 |
2.2045 |
1.2367 |
-0.7652 |
|
-2.5220 |
-0.1689 |
-0.7652 |
| H7 |
-2.4098 |
-1.1347 |
0.0000 |
|
2.6635 |
-0.0114 |
0.0000 |
| H8 |
-0.9546 |
-1.6074 |
-0.8887 |
|
1.5529 |
1.0410 |
-0.8887 |
| H9 |
-0.9546 |
-1.6074 |
0.8887 |
|
1.5529 |
1.0410 |
0.8887 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9665 |
1.9759 |
1.9585 |
2.4922 |
2.4922 |
2.8365 |
2.3617 |
2.3617 |
| O2 |
0.9665 |
| 2.9390 |
1.4155 |
3.3949 |
3.3949 |
2.0272 |
2.0915 |
2.0915 |
| O3 |
1.9759 |
2.9390 |
| 3.7289 |
0.9615 |
0.9615 |
4.7307 |
3.8196 |
3.8196 |
| C4 |
1.9585 |
1.4155 |
3.7289 |
| 4.2901 |
4.2901 |
1.0889 |
1.0952 |
1.0952 |
| H5 |
2.4922 |
3.3949 |
0.9615 |
4.2901 |
|
1.5305 |
5.2441 |
4.5611 |
4.2525 |
| H6 |
2.4922 |
3.3949 |
0.9615 |
4.2901 |
1.5305 |
| 5.2441 |
4.2525 |
4.5611 |
| H7 |
2.8365 |
2.0272 |
4.7307 |
1.0889 |
5.2441 |
5.2441 |
| 1.7694 |
1.7694 |
| H8 |
2.3617 |
2.0915 |
3.8196 |
1.0952 |
4.5611 |
4.2525 |
1.7694 |
| 1.7774 |
| H9 |
2.3617 |
2.0915 |
3.8196 |
1.0952 |
4.2525 |
4.5611 |
1.7694 |
1.7774 |
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Maximum atom distance is 5.2441Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
C4 |
109.164 |
|
H1 |
O3 |
H5 |
111.336 |
|
H1 |
O3 |
H6 |
111.336 |
|
O2 |
H1 |
O3 |
174.152 |
|
O2 |
C4 |
H7 |
107.370 |
|
O2 |
C4 |
H8 |
112.200 |
|
O2 |
C4 |
H9 |
112.200 |
|
H5 |
O3 |
H6 |
105.471 |
|
H7 |
C4 |
H8 |
108.221 |
|
H7 |
C4 |
H9 |
108.221 |
|
H8 |
C4 |
H9 |
108.479 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.